1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea

C21H22FN5OS — CID 135950047

IUPAC1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea
SMILESOc1c(/N=N/C(=S)Nc2ccccc2)c2cc(F)ccc2n1CN1CCCCC1
InChIInChI=1S/C21H22FN5OS/c22-15-9-10-18-17(13-15)19(20(28)27(18)14-26-11-5-2-6-12-26)24-25-21(29)23-16-7-3-1-4-8-16/h1,3-4,7-10,13,28H,2,5-6,11-12,14H2,(H,23,29)/b25-24+
InChIKeyGDSMADGCPXHGPS-OCOZRVBESA-N
MW411.51 g/mol
LogP5.41
Rot. Bonds4

About 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea

1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea (PubChem CID 135950047) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea
PubChem CID135950047
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea
SMILESOc1c(/N=N/C(=S)Nc2ccccc2)c2cc(F)ccc2n1CN1CCCCC1
InChIInChI=1S/C21H22FN5OS/c22-15-9-10-18-17(13-15)19(20(28)27(18)14-26-11-5-2-6-12-26)24-25-21(29)23-16-7-3-1-4-8-16/h1,3-4,7-10,13,28H,2,5-6,11-12,14H2,(H,23,29)/b25-24+
InChIKeyGDSMADGCPXHGPS-OCOZRVBESA-N
XLogP5.41
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methisazone
CID 667492
1-Methyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 2767481
(3Z)-3-[(2-hydroxyphenyl)hydrazinylidene]-1-prop-2-enylindol-2-one
CID 135857069
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
2(4-Benzyl-1-piperazinyl)N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1034069
1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107
2-(3-Hydrazono-2-oxo-2,3-dihydro-indol-1-yl)-N-phenyl-acetamide
CID 678592
(E)-N'-(1-methyl-2-oxoindolin-3-ylidene)-2-(p-tolylamino)acetohydrazide
CID 773026
1-Allyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 3101769
1-Methyl-3-(o-tolyl-hydrazono)-1,3-dihydro-indol-2-one
CID 3101792
(3Z)-1-ethyl-3-(quinolin-2-ylhydrazinylidene)indol-2-one
CID 4221416
[(5-Fluoro-2-oxoindol-3-yl)amino]thiourea
CID 715039

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea?
The IUPAC name of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea (CID 135950047) is 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea is Oc1c(/N=N/C(=S)Nc2ccccc2)c2cc(F)ccc2n1CN1CCCCC1.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea?
The InChIKey is GDSMADGCPXHGPS-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22FN5OS/c22-15-9-10-18-17(13-15)19(20(28)27(18)14-26-11-5-2-6-12-26)24-25-21(29)23-16-7-3-1-4-8-16/h1,3-4,7-10,13,28H,2,5-6,11-12,14H2,(H,23,29)/b25-24+.
What are the key properties of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea?
1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea has a molecular weight of 411.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea is sourced from PubChem (CID 135950047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).